Fabrication, characterization, TD-DFT, optical and electrical properties of poly (aniline-co-para nitroaniline)/ZrO2 composite for solar cell applications.

[Display omitted] A novel ZrO 2 -(aniline (AN) and p-nitroaniline (PNAn)) copolymer hybrid nanocomposite [An + PNAn/ZrO 2 ]^NC as a powder was synthesized and prepared as a thin film using the Sol-Gel spin coating tool. Optical energy bandgaps calculated by Tauc's equation are 2.307 eV and 1.711 eV for the [An + PNAn]^BD as a blend and [An + PNAn/ZrO 2 ]^NC films, respectively. Whereas the bandgaps calculated by DFT (DMol³) are 2.396 eV and 1.696 eV for the [An + PNAn]^BD and [An + PNAn/ZrO 2 ]^NC films, respectively. The blend and hybrid nanocomposite films exhibit non-ohmic current-voltage (I–V) behavior. At low temperatures, the conduction mechanism in [An + PNAn]^BD is Schottky emission, but the Poole–Frenkel effect is prominent in ZrO 2 -doped films at high temperatures. The simulated values for the optical properties produced by CATSTEP in DFT are in good agreement with the experimental results. The photovoltaic behavior of the solar cell was investigated. The fill factor ranged from 18.59 to 51.82 %, and the power conversion efficiency ranged from 4.275 to 7.125 % at illumination intensities of 60 and 240 mW/cm², respectively. The computed negative values of E HOMO and E LUMO energies revealed the product stability as isolated molecules matrix. The values of the optical energy gap indicate that the products are in semiconductors range. [ABSTRACT FROM AUTHOR]